3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C42H24O — CID 171044527

About 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171044527) has the molecular formula C42H24O and a molecular weight of 568.80 g/mol. Its IUPAC name is 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171044527
• Molecular Formula: C42H24O
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.33
• IUPAC Name: 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c([2H])c23)c([2H])c2c1Oc1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c-2c13
• InChI: InChI=1S/C42H24O/c1-5-26-13-14-28-15-19-34(36-21-16-27(6-1)40(26)42(28)36)30-17-20-33-29(23-30)9-3-10-32(33)31-18-22-38-37(24-31)35-11-2-7-25-8-4-12-39(43-38)41(25)35/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: ANCXOKIHXJCGBY-ZGGARASKSA-N
• XLogP: 12.00
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171044527) is 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c([2H])c23)c([2H])c2c1Oc1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c-2c13.

What is the InChIKey of 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is ANCXOKIHXJCGBY-ZGGARASKSA-N. The full InChI is InChI=1S/C42H24O/c1-5-26-13-14-28-15-19-34(36-21-16-27(6-1)40(26)42(28)36)30-17-20-33-29(23-30)9-3-10-32(33)31-18-22-38-37(24-31)35-11-2-7-25-8-4-12-39(43-38)41(25)35/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

What are the key properties of 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 568.80 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 171044527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).